Details of the Drug

General Information of Drug (ID: DMHD8UL)

Drug Name

PD-151307

Synonyms

PD-151307; CHEMBL135329; BDBM50076106; Benzoic acid 4-((S)-2-{(S)-2-[(azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-tert-butoxycarbonyl-ethyl)-phenyl ester; (S)-2-[[(S)-2-(Hexahydro-1H-azepine-1-ylcarbonylamino)-4-methylpentanoyl]amino]-3-[4-(benzoyloxy)phenyl]propionic acid tert-butyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

579.7

Logarithm of the Partition Coefficient (xlogp)

6.1

Rotatable Bond Count (rotbonds)

13

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C33H45N3O6
IUPAC Name: [4-[(2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] benzoate
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)C(=O)OC(C)(C)C)NC(=O)N3CCCCCC3
InChI: InChI=1S/C33H45N3O6/c1-23(2)21-27(35-32(40)36-19-11-6-7-12-20-36)29(37)34-28(31(39)42-33(3,4)5)22-24-15-17-26(18-16-24)41-30(38)25-13-9-8-10-14-25/h8-10,13-18,23,27-28H,6-7,11-12,19-22H2,1-5H3,(H,34,37)(H,35,40)/t27-,28-/m0/s1
InChIKey: IFZDICMQBAJLQQ-NSOVKSMOSA-N

Cross-matching ID

PubChem CID: 44356037
TTD ID: D07BDQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B)	TT4FDG6	CAC1B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated calcium channel alpha Cav2.2 (CACNA1B)	DTT	CACNA1B	9.07E-01	7.11E-03	0.06

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Synthesis of a series of 4-benzyloxyaniline analogues as neuronal N-type calcium channel blockers with improved anticonvulsant and analgesic proper... J Med Chem. 1999 Oct 7;42(20):4239-49.